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1383450-81-4 | JNJ-678
CAS No: 1383450-81-4 Catalog No: AG01FL60 MDL No:
Product Description
Catalog Number:
AG01FL60
Chemical Name:
JNJ-678
CAS Number:
1383450-81-4
Molecular Formula:
C21H20ClF3N4O3S
Molecular Weight:
500.9217
IUPAC Name:
3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
InChI:
InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChI Key:
GTQTUABHRCWVLL-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)cc(n2CCCS(=O)(=O)C)Cn1c(=O)n(c2c1cncc2)CC(F)(F)F
Properties
Complexity:
825
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
500.09g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
500.921g/mol
Monoisotopic Mass:
500.09g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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